2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid

• ChemBase ID: 77967
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: N1c2c(cccc2)SCC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1CSc2c(NC1=O)cccc2
• InChI: InChI=1S/C11H11NO3S/c13-10(14)5-7-6-16-9-4-2-1-3-8(9)12-11(7)15/h1-4,7H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: VCSCQLDBPVHQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid
• IUPAC Traditional name: (4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
• Synonyms: (4-Oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid

Database IDs

• CAS Number: 17547-79-4
• MDL Number: MFCD01416244
• PubChem SID: 162042806
• PubChem CID: 580528

CALCULATED PROPERTIES

• Acid pKa: 3.9854794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18237737
• LogD (pH = 7.4): -1.8262901
• Log P: 1.3410503
• Molar Refractivity: 62.7103 cm^3
• Polarizability: 23.600313 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224.5-229.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%